%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
P 0.1429072 0.12785798 2.08316129
C 0.47234841 -1.46830017 2.94515856
C 1.47330294 1.22648778 2.73459313
C -1.36964096 0.75486514 2.92908056
H 1.41965587 -1.88299481 2.58611503
H -0.32841356 -2.1771962 2.71136809
H 0.52670871 -1.33014082 4.03146641
H 1.48284332 1.23418149 3.83094105
H 1.31605665 2.24693251 2.37033231
H 2.44281974 0.87427026 2.36826161
H -1.2333019 0.79074586 4.01634487
H -2.21066111 0.09569431 2.69230989
H -1.60080366 1.75815722 2.55804341
Ni -0.00158688 -0.0055675 -0.14928901
P -1.64737163 -1.25074021 -0.53334615
P 1.81806632 -0.81530816 -0.81200703
P -0.30294798 1.9554407 -0.83683704
F -2.41476359 -1.86739619 0.75101743
F -2.96067872 -0.70445543 -1.27743697
F -1.51634115 -2.62945996 -1.34277154
F 2.93469792 -1.14055764 0.31284573
F 1.89270514 -2.23608223 -1.55400971
F 2.79415294 -0.01785072 -1.80503002
F -0.91738431 3.02513029 0.20757768
F 0.94309768 2.85579114 -1.30084239
F -1.27583539 2.31392538 -2.06015618

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


